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Original file line number | Diff line number | Diff line change |
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RESTART | ||
MOLINFO MOLTYPE=protein STRUCTURE=reference.pdb | ||
WHOLEMOLECULES ENTITY0=1-55 | ||
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CENTER ATOMS=20-28 LABEL=pos0 | ||
CENTER ATOMS=45-47 LABEL=neg0 | ||
dp0n0: DISTANCE ATOMS=pos0,neg0 | ||
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#### DIHEDRALS #### | ||
#phiA0: TORSION ATOMS=@phi-A2 | ||
psiA0: TORSION ATOMS=@psi-2 | ||
phiA1: TORSION ATOMS=@phi-3 | ||
psiA1: TORSION ATOMS=@psi-3 | ||
phiA2: TORSION ATOMS=@phi-4 | ||
#psiA2: TORSION ATOMS=@psi-A4 | ||
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#### Water COORDINATION #### | ||
GROUP ATOMS=21,24,25,27,28 LABEL=pos_H | ||
GROUP ATOMS=46,47 LABEL=neg_O | ||
GROUP ATOMS=56-4118:3 LABEL=sol_O | ||
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coord_H: COORDINATION GROUPA=pos_H GROUPB=sol_O D_0=0.19 R_0=0.03 | ||
coord_O: COORDINATION GROUPA=neg_O GROUPB=sol_O D_0=0.27 R_0=0.03 | ||
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PBMETAD ... | ||
ARG=dp0n0,psiA0,phiA1,psiA1,phiA2,coord_H,coord_O | ||
PACE=500 BIASFACTOR=10.0 HEIGHT=2.0 TEMP=300.0 | ||
SIGMA=0.02,0.25,0.25,0.25,0.25,0.25,0.25 | ||
FILE=HILLS_MTD0,HILLS_psiA0,HILLS_phiA1,HILLS_psiA1,HILLS_phiA2,HILLS_coord_H,HILLS_coord_O | ||
GRID_MIN=0,-pi,-pi,-pi,-pi,-2,-2 | ||
GRID_MAX=3.0,pi,pi,pi,pi,20,20 | ||
LABEL=pb | ||
WALKERS_MPI | ||
... PBMETAD | ||
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#make STRIDE = to your exchange attempt frequency!!! | ||
PRINT FILE=COLVAR ARG=* STRIDE=500 |